CID 388173

Nsc682738

Structural Information

Molecular Formula
C10H5Cl3N4O5
SMILES
C1=CC(=CC=C1N2C(=O)NN(C2=O)C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H5Cl3N4O5/c11-10(12,13)7(18)16-9(20)15(8(19)14-16)5-1-3-6(4-2-5)17(21)22/h1-4H,(H,14,19)
InChIKey
VBYLJKKSZHRXGO-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)-1-(2,2,2-trichloroacetyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

365.93256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.93984 171.7
[M+Na]+ 388.92178 180.9
[M-H]- 364.92528 172.7
[M+NH4]+ 383.96638 181.5
[M+K]+ 404.89572 172.0
[M+H-H2O]+ 348.92982 169.6
[M+HCOO]- 410.93076 176.6
[M+CH3COO]- 424.94641 198.2
[M+Na-2H]- 386.90723 175.7
[M]+ 365.93201 173.2
[M]- 365.93311 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe